2829714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 12 5 5 9 12 28 23 7 8 10 25 9 13 12 26 27 11 16 17 14 18 15 29 15 19 30 20 31 21 32 22 33 24 34 23 35 23 36 24 37 38 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 6 7 8 10 25 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.2987 5.9944 5.1776 -1.5439 5.079 0.303 -0.9375 0.1069 -1.8208 1.574 -2.9512 -0.5622 -1.1796 -3.1693 -2.2832 2.5986 1.6995 -3.8875 -4.2714 3.7624 2.8633 -4.9783 3.8947 -5.1696 0.4173 -0.5482 1.0606 -2.0866 -0.5031 -2.44 2.5096 0.915 -3.7896 -4.4414 4.545 2.9308 -5.6766 -6.0164 3.7488 -1.526 -1.2151 1.853 -1.1376 1.0502 0.2444 2.5263 0.654 0.469 -0.1414 2.7572 -0.9518 -1.3498 -1.7358 0.0346 0.3764 0.193 -2.1647 -0.4983 -0.1566 -0.6284 -0.5941 -1.8074 1.0282 2.9948 3.0671 2.065 -1.2865 -2.6618 0.1023 0.6984 1.1073 -3.0932 -0.8292 -0.2177 -0.3418 -2.4482 -0.9574 -0.098 -2.1118 -0.6223 -0.8634 1.4116 1.0892 1.059 0.0742 0.8065 -0.2754 -0.2764 1.7709 0.4356 1.4494 1.6406 -0.5757 -1.2852 0.1267 1.0862 -1.1301 -1.5803 -0.2991 -0.8751 2.5058 1.8062 1.0791 -1.4521 2.5534 1.9996 2.7213 -1.2509 -1.8647 0.6688 1.7642 -2.2133 -2.3612 -1.1015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B2D9200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12463030825621179846 12363563 72 18342462564210367127 12403259 118 12823300108740879259 12553582 1 18260270745777007833 12633257 1 10303801099244433106 12788726 201 18115019680564480209 12892183 10 13326580609751893278 13103583 49 15769786766128039355 13134695 92 17916018152405197361 13544653 18 17846497058108021953 13583140 156 14836121014035560211 13757389 114 18052558576680262557 14508225 48 18335139795511431140 14790565 3 17760915257002594189 14849402 71 13829263114827236474 15183329 4 16732696126089748770 15475509 35 16053205847591879639 15475509 8 18411417281402204013 16752209 62 18114171995685274176 17357779 13 18343860021930083337 17870717 6 18334856121775092063 1813 80 17703523171707751229 193927 3 18131356331609095635 19784866 170 11167675338331902235 19784866 240 17775288304817534207 19862831 5 17385441033360353563 20775438 99 17544176638458857951 20871999 31 18114177523598398965 21307412 95 18412542137453263319 21756936 100 8358249316258795554 22182313 1 17534627315598997953 22620623 9 18340767022844355737 23379529 103 18124030397867460999 23402539 116 18335987475725638177 23557571 272 18338502106443343440 23559900 14 18188202216726242728 2838139 119 14129050417998764414 3004659 81 17967244308674381578 3027735 51 18270122284068276851 3286 77 17132114658422809578 4280585 95 18261385668159040872 46194498 28 17973434692614861575 463206 1 18411975892685146483 474 4 12612751332697494503 484985 159 17129595535423196070 49207404 50 11023564522369216577 56616090 13 13117997812096907583 56616090 284 18261109673154424563 5895379 119 13844706768417285583 59755656 520 17839744759908459505 6442390 28 9367068908397100849 7064713 232 10591763216223532835 7288768 16 10881402027925562869 7808743 9 9799109903682498130 9709674 26 17755288308778304915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 10.77 2.66 1.73 5.33 2.47 0.01 -9.64 -5.51 -0.68 -0.34 0.46 -0.29 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 5 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.14 12 0.57 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.13 24 -0.15 28 0.37 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 0.91 6 0.29 7 -0.14 8 0.06 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 6 10 16 17 20 21 23 rings 6 11 14 18 19 22 24 rings 6 4 6 7 8 9 12 rings 6 7 9 11 13 14 15 rings 24 1 0 1 0 0 0 0 1 2